Molecule

ID:26527

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-5(2)12-9(11)7-4-6(3)13-8(7)10/h4-5H,10H2,1-3H3
InChIKey
SQYDOEVIKFRLKX-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1cc(sc1N)C)C
Isomeric Smiles
c1(c(sc(c1)C)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
18.630976
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1634786
LogD (pH = 7.4)
3.1634786
Log P
3.1634786
Molar Refractivity
53.2731
Polarizability
20.033604
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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